5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 751966
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)N)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)CCC(=O)N)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31N5O3/c1-31-18-8-6-16(7-9-18)14-28-20-10-12-27(13-11-21(24)29)15-19(20)22(26-28)23(30)25-17-4-2-3-5-17/h6-9,17H,2-5,10-15H2,1H3,(H2,24,29)(H,25,30)
• InChIKey: PVINJQVXFLNUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-amino-3-oxopropyl)-N-cyclopentyl-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.199258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.584149
• LogD (pH = 7.4): 1.0342014
• Log P: 1.3634146
• 摩尔折射率: 130.4999 cm^3
• 极化性: 45.317574 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.14
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7